============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 6 1.000 11.664 -14.920 14.383 -99.200 -91.000 TRP 10 1.040 11.738 -23.605 11.478 -99.200 -91.000 TRP6 10 1.020 12.293 -25.434 10.096 -99.200 -91.000 TYR 30 0.840 -0.201 -37.924 8.831 -99.200 -91.000 TRP 35 1.040 6.189 -34.354 9.633 -99.200 -91.000 TRP6 35 1.020 4.036 -33.851 8.803 -99.200 -91.000 HIS 40 0.900 6.597 -30.259 4.461 -99.200 -91.000 PHE 41 1.000 11.846 -34.017 9.432 -99.200 -91.000 TRP 57 1.040 14.411 -27.449 17.299 -99.200 -91.000 TRP6 57 1.020 13.334 -26.204 18.990 -99.200 -91.000 TYR 58 0.840 8.729 -32.867 13.964 -99.200 -91.000 TYR 60 0.840 1.660 -23.860 13.643 -99.200 -91.000 PHE 66 1.000 -0.110 -34.053 5.399 -99.200 -91.000 HIS 73 0.900 -14.724 -33.864 0.198 -99.200 -91.000 HIS 74 0.900 -8.300 -39.349 0.690 -99.200 -91.000 HIS 75 0.900 -13.071 -41.054 -5.106 -99.200 -91.000 HIS 76 0.900 -19.934 -37.969 1.802 -99.200 -91.000 HIS 77 0.900 -16.026 -44.520 -0.743 -99.200 -91.000 HIS 78 0.900 -21.462 -44.603 3.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA16 MET 1 HA -0.01 -0.00 0.15 -0.75 4.52 3.90 2kvvA16 MET 1 HB2 -0.01 0.01 0.04 -0.04 2.15 2.14 2kvvA16 MET 1 HB3 -0.01 -0.12 0.07 -0.04 2.03 1.94 2kvvA16 MET 1 HG2 -0.01 0.02 -0.27 -0.04 2.63 2.34 2kvvA16 MET 1 HG3 -0.01 0.01 -0.04 -0.04 2.56 2.48 2kvvA16 MET 1 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 2kvvA16 ALA 2 H -0.00 0.10 0.05 -0.55 8.40 8.00 2kvvA16 ALA 2 HA 0.00 0.07 0.41 -0.75 4.34 4.07 2kvvA16 ALA 2 HB3 0.00 -0.02 0.11 -0.04 1.41 1.45 2kvvA16 GLN 3 H 0.00 0.06 0.02 -0.55 8.47 8.01 2kvvA16 GLN 3 HA 0.01 0.06 0.50 -0.75 4.36 4.18 2kvvA16 GLN 3 HB2 0.02 0.01 -0.05 -0.04 2.15 2.08 2kvvA16 GLN 3 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 2kvvA16 GLN 3 HG2 0.01 -0.04 0.11 -0.04 2.40 2.43 2kvvA16 GLN 3 HG3 0.01 0.03 0.10 -0.04 2.39 2.49 2kvvA16 GLN 3 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2kvvA16 GLN 3 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2kvvA16 ILE 4 H 0.02 0.17 0.15 -0.55 8.25 8.04 2kvvA16 ILE 4 HA 0.02 0.19 0.76 -0.75 4.18 4.39 2kvvA16 ILE 4 HB 0.04 -0.05 0.18 -0.04 1.89 2.02 2kvvA16 ILE 4 HG12 0.01 0.19 -0.07 -0.04 1.49 1.58 2kvvA16 ILE 4 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 2kvvA16 ILE 4 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.76 2kvvA16 ILE 4 HD13 -0.01 0.05 -0.18 -0.04 0.88 0.70 2kvvA16 ILE 5 H 0.05 0.30 0.02 -0.55 8.25 8.07 2kvvA16 ILE 5 HA 0.08 0.06 0.81 -0.75 4.18 4.38 2kvvA16 ILE 5 HB 0.06 0.04 0.16 -0.04 1.89 2.11 2kvvA16 ILE 5 HG12 0.04 0.02 -0.04 -0.04 1.49 1.47 2kvvA16 ILE 5 HG13 0.04 0.00 -0.12 -0.04 1.21 1.10 2kvvA16 ILE 5 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.85 2kvvA16 ILE 5 HD13 0.03 -0.03 -0.24 -0.04 0.88 0.59 2kvvA16 PHE 6 H 0.14 0.02 0.17 -0.55 8.34 8.12 2kvvA16 PHE 6 HA 0.05 0.13 0.44 -0.75 4.62 4.49 2kvvA16 PHE 6 HB2 0.01 0.13 -0.30 -0.04 3.15 2.95 2kvvA16 PHE 6 HB3 0.02 0.00 -0.12 -0.04 3.06 2.92 2kvvA16 PHE 6 HD2 0.01 0.03 0.07 -0.04 7.28 7.35 2kvvA16 PHE 6 HE2 -0.00 -0.01 0.05 -0.04 7.38 7.37 2kvvA16 PHE 6 HZ 0.00 -0.02 0.05 -0.04 7.32 7.31 2kvvA16 ASN 7 H 0.06 -0.06 0.14 -0.55 8.53 8.13 2kvvA16 ASN 7 HA -0.05 0.16 0.58 -0.75 4.76 4.69 2kvvA16 ASN 7 HB2 0.03 0.03 0.15 -0.04 2.88 3.04 2kvvA16 ASN 7 HB3 0.01 -0.01 0.22 -0.04 2.79 2.98 2kvvA16 ASN 7 HD21 0.00 -0.00 0.08 -0.04 7.03 7.08 2kvvA16 ASN 7 HD22 -0.00 0.01 0.05 -0.04 7.74 7.75 2kvvA16 GLU 8 H -0.24 0.70 -0.31 -0.55 8.60 8.21 2kvvA16 GLU 8 HA -0.06 0.06 0.69 -0.75 4.29 4.22 2kvvA16 GLU 8 HB2 0.00 -0.02 -0.12 -0.04 2.09 1.91 2kvvA16 GLU 8 HB3 0.02 0.09 -0.28 -0.04 1.99 1.77 2kvvA16 GLU 8 HG2 0.02 -0.15 -0.36 -0.04 2.34 1.82 2kvvA16 GLU 8 HG3 0.19 0.02 -0.15 -0.04 2.34 2.37 2kvvA16 GLU 9 H -0.06 0.13 0.11 -0.55 8.60 8.23 2kvvA16 GLU 9 HA 0.00 0.24 0.97 -0.75 4.29 4.75 2kvvA16 GLU 9 HB2 -0.02 -0.07 0.17 -0.04 2.09 2.13 2kvvA16 GLU 9 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.92 2kvvA16 GLU 9 HG2 -0.10 0.10 -0.07 -0.04 2.34 2.23 2kvvA16 GLU 9 HG3 -0.07 -0.05 -0.20 -0.04 2.34 1.97 2kvvA16 TRP 10 H 0.35 0.25 0.07 -0.55 7.97 8.09 2kvvA16 TRP 10 HA 0.18 0.35 0.91 -0.75 4.62 5.31 2kvvA16 TRP 10 HB2 -0.06 0.01 0.08 -0.04 3.23 3.23 2kvvA16 TRP 10 HB3 0.20 -0.03 -0.15 -0.04 3.23 3.21 2kvvA16 TRP 10 HD1 -0.06 0.04 -0.21 -0.04 7.22 6.95 2kvvA16 TRP 10 HE1 -0.02 0.02 -0.16 -0.04 10.20 9.99 2kvvA16 TRP 10 HE3 0.17 0.08 -0.36 -0.04 7.59 7.43 2kvvA16 TRP 10 HZ2 -0.01 0.02 -0.08 -0.04 7.44 7.33 2kvvA16 TRP 10 HZ3 0.04 -0.21 -0.41 -0.04 7.13 6.50 2kvvA16 TRP 10 HH2 -0.02 0.22 -0.22 -0.04 7.19 7.13 2kvvA16 MET 11 H 0.41 0.64 0.30 -0.55 8.47 9.28 2kvvA16 MET 11 HA 0.68 0.17 0.92 -0.75 4.52 5.53 2kvvA16 MET 11 HB2 0.16 -0.07 -0.00 -0.04 2.15 2.20 2kvvA16 MET 11 HB3 0.20 0.07 -0.24 -0.04 2.03 2.02 2kvvA16 MET 11 HG2 0.19 0.10 0.05 -0.04 2.63 2.93 2kvvA16 MET 11 HG3 0.17 -0.04 -0.11 -0.04 2.56 2.54 2kvvA16 MET 11 HE3 -0.19 0.02 -0.10 -0.04 2.10 1.79 2kvvA16 VAL 12 H -0.15 0.16 0.17 -0.55 8.24 7.86 2kvvA16 VAL 12 HA -0.11 0.38 0.58 -0.75 4.13 4.23 2kvvA16 VAL 12 HB -0.22 -0.06 0.18 -0.04 2.12 1.98 2kvvA16 VAL 12 HG13 -1.12 0.06 0.00 -0.04 0.97 -0.13 2kvvA16 VAL 12 HG23 -0.14 -0.07 0.01 -0.04 0.95 0.71 2kvvA16 GLU 13 H 0.13 0.26 0.23 -0.55 8.60 8.68 2kvvA16 GLU 13 HA -0.16 0.11 0.31 -0.75 4.29 3.79 2kvvA16 GLU 13 HB2 0.25 0.10 0.16 -0.04 2.09 2.56 2kvvA16 GLU 13 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 2kvvA16 GLU 13 HG2 -0.08 -0.03 -0.09 -0.04 2.34 2.09 2kvvA16 GLU 13 HG3 -0.27 0.02 0.02 -0.04 2.34 2.08 2kvvA16 LYS 14 H -0.02 0.09 -0.11 -0.55 8.42 7.82 2kvvA16 LYS 14 HA -0.02 0.09 0.41 -0.75 4.32 4.05 2kvvA16 LYS 14 HB2 -0.03 0.01 0.09 -0.04 1.87 1.91 2kvvA16 LYS 14 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 2kvvA16 LYS 14 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2kvvA16 LYS 14 HG3 -0.02 0.03 -0.00 -0.04 1.46 1.43 2kvvA16 LYS 14 HD2 -0.01 0.02 -0.56 -0.04 1.69 1.10 2kvvA16 LYS 14 HD3 -0.01 0.05 -0.09 -0.04 1.68 1.59 2kvvA16 LYS 14 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2kvvA16 LYS 14 HE3 -0.03 -0.09 -0.07 -0.04 2.99 2.76 2kvvA16 ALA 15 H -0.01 0.06 -0.34 -0.55 8.40 7.56 2kvvA16 ALA 15 HA 0.01 0.12 0.45 -0.75 4.34 4.17 2kvvA16 ALA 15 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2kvvA16 LEU 16 H 0.03 0.53 -0.18 -0.55 8.37 8.20 2kvvA16 LEU 16 HA 0.08 0.05 0.31 -0.75 4.35 4.03 2kvvA16 LEU 16 HB2 0.06 0.13 -0.04 -0.04 1.64 1.75 2kvvA16 LEU 16 HB3 -0.08 0.03 0.08 -0.04 1.64 1.62 2kvvA16 LEU 16 HG -0.03 0.00 -0.08 -0.04 1.64 1.50 2kvvA16 LEU 16 HD13 0.08 -0.02 -0.24 -0.04 0.93 0.70 2kvvA16 LEU 16 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 2kvvA16 MET 17 H -0.01 0.54 -0.12 -0.55 8.47 8.34 2kvvA16 MET 17 HA 0.03 -0.06 0.35 -0.75 4.52 4.08 2kvvA16 MET 17 HB2 -0.00 0.30 0.05 -0.04 2.15 2.46 2kvvA16 MET 17 HB3 -0.02 -0.10 -0.02 -0.04 2.03 1.85 2kvvA16 MET 17 HG2 -0.01 0.13 0.13 -0.04 2.63 2.84 2kvvA16 MET 17 HG3 -0.00 0.07 -0.11 -0.04 2.56 2.47 2kvvA16 MET 17 HE3 -0.04 -0.04 -0.13 -0.04 2.10 1.86 2kvvA16 VAL 18 H 0.01 0.22 -0.50 -0.55 8.24 7.42 2kvvA16 VAL 18 HA 0.02 0.08 0.48 -0.75 4.13 3.95 2kvvA16 VAL 18 HB 0.01 0.14 0.11 -0.04 2.12 2.34 2kvvA16 VAL 18 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2kvvA16 VAL 18 HG23 0.00 0.05 0.06 -0.04 0.95 1.02 2kvvA16 ARG 19 H 0.04 0.29 -0.19 -0.55 8.46 8.05 2kvvA16 ARG 19 HA 0.02 0.07 0.51 -0.75 4.34 4.19 2kvvA16 ARG 19 HB2 0.12 0.05 0.19 -0.04 1.90 2.21 2kvvA16 ARG 19 HB3 0.12 -0.04 -0.01 -0.04 1.80 1.83 2kvvA16 ARG 19 HG2 -0.05 0.11 0.01 -0.04 1.67 1.71 2kvvA16 ARG 19 HG3 -0.19 -0.09 -0.05 -0.04 1.67 1.29 2kvvA16 ARG 19 HD2 -0.42 -0.01 0.00 -0.04 3.22 2.75 2kvvA16 ARG 19 HD3 -0.10 0.04 -0.02 -0.04 3.22 3.10 2kvvA16 THR 20 H 0.10 0.49 0.01 -0.55 8.28 8.33 2kvvA16 THR 20 HA 0.11 0.14 0.53 -0.75 4.39 4.41 2kvvA16 THR 20 HB 0.09 -0.00 -0.00 -0.04 4.32 4.37 2kvvA16 THR 20 HG23 0.11 0.00 -0.07 -0.04 1.22 1.22 2kvvA16 GLY 21 H 0.06 0.34 -0.11 -0.55 8.43 8.18 2kvvA16 GLY 21 HA2 0.03 0.07 0.31 -0.51 4.01 3.91 2kvvA16 GLY 21 HA3 0.04 0.13 0.66 -0.51 4.01 4.32 2kvvA16 LEU 22 H 0.06 -0.03 -0.20 -0.55 8.37 7.66 2kvvA16 LEU 22 HA 0.05 0.14 0.57 -0.75 4.35 4.35 2kvvA16 LEU 22 HB2 0.09 -0.04 -0.01 -0.04 1.64 1.63 2kvvA16 LEU 22 HB3 0.07 -0.06 0.05 -0.04 1.64 1.66 2kvvA16 LEU 22 HG 0.15 0.03 -0.03 -0.04 1.64 1.75 2kvvA16 LEU 22 HD13 0.11 0.01 -0.21 -0.04 0.93 0.79 2kvvA16 LEU 22 HD23 0.28 -0.01 -0.10 -0.04 0.89 1.02 2kvvA16 GLY 23 H 0.01 0.11 0.17 -0.55 8.43 8.16 2kvvA16 GLY 23 HA2 -0.01 0.29 0.88 -0.51 4.01 4.66 2kvvA16 GLY 23 HA3 -0.02 0.04 0.35 -0.51 4.01 3.87 2kvvA16 ALA 24 H -0.04 0.25 0.15 -0.55 8.40 8.21 2kvvA16 ALA 24 HA -0.07 0.07 0.31 -0.75 4.34 3.90 2kvvA16 ALA 24 HB3 -0.05 0.04 0.09 -0.04 1.41 1.46 2kvvA16 ARG 25 H -0.07 0.10 -0.17 -0.55 8.46 7.77 2kvvA16 ARG 25 HA -0.10 0.11 0.35 -0.75 4.34 3.93 2kvvA16 ARG 25 HB2 -0.08 0.01 -0.01 -0.04 1.90 1.78 2kvvA16 ARG 25 HB3 -0.09 0.08 0.04 -0.04 1.80 1.79 2kvvA16 ARG 25 HG2 -0.05 -0.10 0.06 -0.04 1.67 1.53 2kvvA16 ARG 25 HG3 -0.05 0.08 0.02 -0.04 1.67 1.68 2kvvA16 ARG 25 HD2 -0.06 0.07 0.00 -0.04 3.22 3.19 2kvvA16 ARG 25 HD3 -0.06 -0.07 -0.06 -0.04 3.22 2.99 2kvvA16 GLN 26 H -0.12 0.10 -0.39 -0.55 8.47 7.52 2kvvA16 GLN 26 HA -0.37 0.13 0.48 -0.75 4.36 3.85 2kvvA16 GLN 26 HB2 -0.05 0.05 0.17 -0.04 2.15 2.29 2kvvA16 GLN 26 HB3 -0.06 0.07 0.02 -0.04 2.02 2.00 2kvvA16 GLN 26 HG2 -0.09 0.08 0.01 -0.04 2.40 2.37 2kvvA16 GLN 26 HG3 -0.07 -0.11 0.04 -0.04 2.39 2.21 2kvvA16 GLN 26 HE21 0.08 0.03 0.00 -0.04 6.97 7.05 2kvvA16 GLN 26 HE22 0.08 0.09 0.00 -0.04 7.69 7.82 2kvvA16 ILE 27 H -0.15 0.46 -0.04 -0.55 8.25 7.97 2kvvA16 ILE 27 HA -0.33 0.06 0.32 -0.75 4.18 3.48 2kvvA16 ILE 27 HB -0.18 0.04 0.10 -0.04 1.89 1.81 2kvvA16 ILE 27 HG12 0.01 0.00 -0.08 -0.04 1.49 1.39 2kvvA16 ILE 27 HG13 -0.06 0.20 -0.08 -0.04 1.21 1.22 2kvvA16 ILE 27 HG23 -0.22 -0.00 -0.12 -0.04 0.93 0.54 2kvvA16 ILE 27 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.59 2kvvA16 GLU 28 H -0.21 0.50 -0.11 -0.55 8.60 8.23 2kvvA16 GLU 28 HA -0.21 0.04 0.39 -0.75 4.29 3.76 2kvvA16 GLU 28 HB2 -0.11 0.02 0.02 -0.04 2.09 1.97 2kvvA16 GLU 28 HB3 -0.11 -0.03 0.08 -0.04 1.99 1.89 2kvvA16 GLU 28 HG2 -0.15 0.12 0.15 -0.04 2.34 2.41 2kvvA16 GLU 28 HG3 -0.15 0.10 -0.09 -0.04 2.34 2.16 2kvvA16 SER 29 H -0.33 0.27 -0.45 -0.55 8.46 7.40 2kvvA16 SER 29 HA -0.22 0.04 0.47 -0.75 4.49 4.03 2kvvA16 SER 29 HB2 -0.29 0.09 0.18 -0.04 3.95 3.89 2kvvA16 SER 29 HB3 -0.65 0.13 0.21 -0.04 3.93 3.58 2kvvA16 TYR 30 H -0.66 0.51 -0.15 -0.55 8.29 7.45 2kvvA16 TYR 30 HA -0.31 0.09 0.61 -0.75 4.56 4.19 2kvvA16 TYR 30 HB2 -1.55 0.10 0.10 -0.04 3.06 1.66 2kvvA16 TYR 30 HB3 -1.14 -0.10 0.11 -0.04 2.98 1.80 2kvvA16 TYR 30 HD2 -0.29 -0.05 -0.09 -0.04 7.15 6.68 2kvvA16 TYR 30 HE2 0.06 -0.03 -0.07 -0.04 6.85 6.78 2kvvA16 ARG 31 H -0.44 0.34 -0.37 -0.55 8.46 7.43 2kvvA16 ARG 31 HA -0.03 -0.01 0.53 -0.75 4.34 4.07 2kvvA16 ARG 31 HB2 -0.17 0.22 0.15 -0.04 1.90 2.06 2kvvA16 ARG 31 HB3 -0.05 -0.02 0.08 -0.04 1.80 1.76 2kvvA16 ARG 31 HG2 -0.09 -0.06 -0.04 -0.04 1.67 1.44 2kvvA16 ARG 31 HG3 -0.46 0.27 -0.09 -0.04 1.67 1.34 2kvvA16 ARG 31 HD2 0.11 -0.08 -0.11 -0.04 3.22 3.09 2kvvA16 ARG 31 HD3 -0.08 -0.03 -0.05 -0.04 3.22 3.01 2kvvA16 GLN 32 H -0.11 0.24 -0.68 -0.55 8.47 7.37 2kvvA16 GLN 32 HA 0.01 0.10 0.54 -0.75 4.36 4.26 2kvvA16 GLN 32 HB2 -0.04 0.12 0.08 -0.04 2.15 2.26 2kvvA16 GLN 32 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 2kvvA16 GLN 32 HG2 -0.04 -0.05 -0.01 -0.04 2.40 2.26 2kvvA16 GLN 32 HG3 -0.10 0.17 0.09 -0.04 2.39 2.51 2kvvA16 GLN 32 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 2kvvA16 GLN 32 HE22 -0.05 -0.05 0.00 -0.04 7.69 7.55 2kvvA16 GLY 33 H 0.05 0.17 -0.63 -0.55 8.43 7.47 2kvvA16 GLY 33 HA2 0.07 0.09 0.39 -0.51 4.01 4.05 2kvvA16 GLY 33 HA3 0.07 0.01 0.28 -0.51 4.01 3.86 2kvvA16 ALA 34 H 0.08 0.16 0.16 -0.55 8.40 8.25 2kvvA16 ALA 34 HA 0.14 0.05 0.31 -0.75 4.34 4.09 2kvvA16 ALA 34 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.37 2kvvA16 TRP 35 H 0.46 0.44 -0.07 -0.55 7.97 8.25 2kvvA16 TRP 35 HA 0.26 -0.01 0.48 -0.75 4.62 4.59 2kvvA16 TRP 35 HB2 0.09 0.01 0.07 -0.04 3.23 3.37 2kvvA16 TRP 35 HB3 0.31 -0.03 -0.14 -0.04 3.23 3.32 2kvvA16 TRP 35 HD1 0.05 -0.03 -0.14 -0.04 7.22 7.06 2kvvA16 TRP 35 HE1 -0.24 -0.07 -0.08 -0.04 10.20 9.76 2kvvA16 TRP 35 HE3 -0.14 -0.18 -0.45 -0.04 7.59 6.78 2kvvA16 TRP 35 HZ2 -0.07 -0.05 -0.06 -0.04 7.44 7.22 2kvvA16 TRP 35 HZ3 -1.38 0.03 -0.06 -0.04 7.13 5.68 2kvvA16 TRP 35 HH2 -0.18 0.03 -0.02 -0.04 7.19 6.98 2kvvA16 ILE 36 H -0.08 0.15 0.25 -0.55 8.25 8.02 2kvvA16 ILE 36 HA 0.07 0.20 0.69 -0.75 4.18 4.39 2kvvA16 ILE 36 HB -0.27 -0.22 0.21 -0.04 1.89 1.57 2kvvA16 ILE 36 HG12 -0.05 0.10 -0.03 -0.04 1.49 1.47 2kvvA16 ILE 36 HG13 -0.25 0.23 0.06 -0.04 1.21 1.21 2kvvA16 ILE 36 HG23 -0.07 0.04 -0.06 -0.04 0.93 0.80 2kvvA16 ILE 36 HD13 -0.16 -0.02 0.03 -0.04 0.88 0.70 2kvvA16 GLU 37 H -0.04 0.24 0.14 -0.55 8.60 8.39 2kvvA16 GLU 37 HA -1.39 0.04 0.36 -0.75 4.29 2.54 2kvvA16 GLU 37 HB2 -0.06 0.07 0.13 -0.04 2.09 2.18 2kvvA16 GLU 37 HB3 -0.13 0.02 0.07 -0.04 1.99 1.91 2kvvA16 GLU 37 HG2 -0.32 -0.03 -0.03 -0.04 2.34 1.93 2kvvA16 GLU 37 HG3 -0.02 0.04 0.00 -0.04 2.34 2.33 2kvvA16 GLY 38 H -0.41 0.50 0.35 -0.55 8.43 8.31 2kvvA16 GLY 38 HA2 -0.05 -0.04 0.43 -0.51 4.01 3.83 2kvvA16 GLY 38 HA3 -0.07 0.13 0.73 -0.51 4.01 4.29 2kvvA16 VAL 39 H -0.11 0.30 -0.64 -0.55 8.24 7.25 2kvvA16 VAL 39 HA 0.11 0.18 0.78 -0.75 4.13 4.44 2kvvA16 VAL 39 HB -0.12 -0.08 0.18 -0.04 2.12 2.06 2kvvA16 VAL 39 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.96 2kvvA16 VAL 39 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.81 2kvvA16 HIS 40 H -0.01 0.37 0.26 -0.55 8.41 8.48 2kvvA16 HIS 40 HA -0.27 0.08 0.49 -0.75 4.63 4.19 2kvvA16 HIS 40 HB2 -0.02 -0.12 0.18 -0.04 3.26 3.27 2kvvA16 HIS 40 HB3 -0.63 -0.03 0.10 -0.04 3.20 2.60 2kvvA16 HIS 40 HD2 -0.20 0.02 -0.11 -0.04 6.97 6.63 2kvvA16 HIS 40 HE1 -0.06 0.01 -0.01 -0.04 7.75 7.65 2kvvA16 PHE 41 H -0.01 0.28 -0.36 -0.55 8.34 7.70 2kvvA16 PHE 41 HA 0.21 0.10 0.36 -0.75 4.62 4.53 2kvvA16 PHE 41 HB2 -0.27 0.04 -0.12 -0.04 3.15 2.76 2kvvA16 PHE 41 HB3 -0.01 0.10 -0.09 -0.04 3.06 3.03 2kvvA16 PHE 41 HD2 0.03 -0.06 -0.47 -0.04 7.28 6.74 2kvvA16 PHE 41 HE2 0.16 0.17 -0.37 -0.04 7.38 7.29 2kvvA16 PHE 41 HZ 0.13 0.09 -0.11 -0.04 7.32 7.39 2kvvA16 LYS 42 H 0.49 0.71 0.18 -0.55 8.42 9.24 2kvvA16 LYS 42 HA -0.06 -0.02 0.58 -0.75 4.32 4.07 2kvvA16 LYS 42 HB2 -0.02 0.09 0.02 -0.04 1.87 1.92 2kvvA16 LYS 42 HB3 -0.04 0.01 -0.13 -0.04 1.79 1.60 2kvvA16 LYS 42 HG2 -0.21 0.03 -0.12 -0.04 1.46 1.11 2kvvA16 LYS 42 HG3 -0.04 -0.06 -0.54 -0.04 1.46 0.77 2kvvA16 LYS 42 HD2 -0.04 0.10 -0.16 -0.04 1.69 1.54 2kvvA16 LYS 42 HD3 -0.01 -0.21 0.01 -0.04 1.68 1.43 2kvvA16 LYS 42 HE2 -0.10 0.03 0.00 -0.04 2.99 2.89 2kvvA16 LYS 42 HE3 -0.06 0.02 0.00 -0.04 2.99 2.92 2kvvA16 ARG 43 H 0.06 0.16 0.04 -0.55 8.46 8.17 2kvvA16 ARG 43 HA 0.16 0.05 0.40 -0.75 4.34 4.19 2kvvA16 ARG 43 HB2 0.07 -0.01 0.13 -0.04 1.90 2.05 2kvvA16 ARG 43 HB3 0.09 0.14 -0.05 -0.04 1.80 1.94 2kvvA16 ARG 43 HG2 0.15 0.04 -0.06 -0.04 1.67 1.76 2kvvA16 ARG 43 HG3 0.23 -0.15 -0.06 -0.04 1.67 1.64 2kvvA16 ARG 43 HD2 0.18 -0.03 -0.01 -0.04 3.22 3.31 2kvvA16 ARG 43 HD3 0.10 -0.04 0.01 -0.04 3.22 3.25 2kvvA16 VAL 44 H 0.27 0.71 0.17 -0.55 8.24 8.84 2kvvA16 VAL 44 HA 0.04 0.10 0.59 -0.75 4.13 4.11 2kvvA16 VAL 44 HB 0.46 0.05 0.08 -0.04 2.12 2.67 2kvvA16 VAL 44 HG13 -0.08 0.04 -0.11 -0.04 0.97 0.77 2kvvA16 VAL 44 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.76 2kvvA16 SER 45 H 0.03 0.20 0.09 -0.55 8.46 8.23 2kvvA16 SER 45 HA 0.07 0.03 0.67 -0.75 4.49 4.51 2kvvA16 SER 45 HB2 0.02 -0.03 -0.09 -0.04 3.95 3.81 2kvvA16 SER 45 HB3 0.01 0.08 -0.09 -0.04 3.93 3.89 2kvvA16 PRO 46 HA 0.11 0.13 0.44 -0.51 4.44 4.61 2kvvA16 PRO 46 HB2 0.05 0.03 0.04 -0.04 2.28 2.36 2kvvA16 PRO 46 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 2kvvA16 PRO 46 HG2 0.05 0.04 0.12 -0.04 2.03 2.20 2kvvA16 PRO 46 HG3 0.09 0.05 0.12 -0.04 2.03 2.24 2kvvA16 PRO 46 HD2 0.05 0.07 0.26 -0.04 3.68 4.01 2kvvA16 PRO 46 HD3 0.07 0.09 0.34 -0.04 3.65 4.11 2kvvA16 SER 47 H 0.03 -0.01 -0.14 -0.55 8.46 7.79 2kvvA16 SER 47 HA 0.01 0.23 0.74 -0.75 4.49 4.72 2kvvA16 SER 47 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 2kvvA16 SER 47 HB3 0.01 -0.08 0.10 -0.04 3.93 3.93 2kvvA16 GLY 48 H 0.01 -0.02 -0.10 -0.55 8.43 7.77 2kvvA16 GLY 48 HA2 -0.02 0.08 0.28 -0.51 4.01 3.84 2kvvA16 GLY 48 HA3 -0.02 0.20 0.59 -0.51 4.01 4.27 2kvvA16 GLU 49 H -0.00 0.09 -0.02 -0.55 8.60 8.12 2kvvA16 GLU 49 HA -0.01 0.13 0.61 -0.75 4.29 4.26 2kvvA16 GLU 49 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 2kvvA16 GLU 49 HB3 0.00 0.08 -0.01 -0.04 1.99 2.02 2kvvA16 GLU 49 HG2 -0.01 0.05 0.00 -0.04 2.34 2.35 2kvvA16 GLU 49 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.24 2kvvA16 LYS 50 H -0.00 0.13 0.14 -0.55 8.42 8.13 2kvvA16 LYS 50 HA 0.01 -0.01 0.22 -0.75 4.32 3.78 2kvvA16 LYS 50 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 2kvvA16 LYS 50 HB3 0.01 0.11 -0.00 -0.04 1.79 1.86 2kvvA16 LYS 50 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 2kvvA16 LYS 50 HG3 -0.01 -0.04 0.14 -0.04 1.46 1.51 2kvvA16 LYS 50 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 2kvvA16 LYS 50 HD3 -0.01 0.01 0.03 -0.04 1.68 1.68 2kvvA16 LYS 50 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.96 2kvvA16 LYS 50 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2kvvA16 THR 51 H 0.02 0.05 0.13 -0.55 8.28 7.93 2kvvA16 THR 51 HA 0.02 0.13 0.64 -0.75 4.39 4.43 2kvvA16 THR 51 HB 0.04 -0.03 0.01 -0.04 4.32 4.30 2kvvA16 THR 51 HG23 0.03 -0.04 0.09 -0.04 1.22 1.26 2kvvA16 LEU 52 H 0.02 0.09 0.14 -0.55 8.37 8.07 2kvvA16 LEU 52 HA 0.02 0.15 0.34 -0.75 4.35 4.10 2kvvA16 LEU 52 HB2 0.02 -0.10 0.12 -0.04 1.64 1.64 2kvvA16 LEU 52 HB3 0.02 0.06 0.02 -0.04 1.64 1.69 2kvvA16 LEU 52 HG 0.01 0.02 0.04 -0.04 1.64 1.66 2kvvA16 LEU 52 HD13 0.01 0.02 -0.03 -0.04 0.93 0.90 2kvvA16 LEU 52 HD23 0.01 -0.02 0.09 -0.04 0.89 0.93 2kvvA16 ARG 53 H 0.02 -0.07 -0.08 -0.55 8.46 7.78 2kvvA16 ARG 53 HA 0.03 0.20 0.72 -0.75 4.34 4.54 2kvvA16 ARG 53 HB2 0.03 -0.17 0.09 -0.04 1.90 1.81 2kvvA16 ARG 53 HB3 0.02 0.07 -0.04 -0.04 1.80 1.82 2kvvA16 ARG 53 HG2 0.02 -0.08 -0.00 -0.04 1.67 1.57 2kvvA16 ARG 53 HG3 0.02 0.01 -0.00 -0.04 1.67 1.65 2kvvA16 ARG 53 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 2kvvA16 ARG 53 HD3 0.02 0.09 -0.15 -0.04 3.22 3.15 2kvvA16 GLY 54 H 0.04 -0.08 -0.08 -0.55 8.43 7.77 2kvvA16 GLY 54 HA2 0.06 -0.04 0.19 -0.51 4.01 3.70 2kvvA16 GLY 54 HA3 0.06 0.22 0.23 -0.51 4.01 4.01 2kvvA16 THR 55 H 0.10 0.32 0.18 -0.55 8.28 8.34 2kvvA16 THR 55 HA -0.02 -0.02 0.49 -0.75 4.39 4.09 2kvvA16 THR 55 HB 0.30 0.10 0.12 -0.04 4.32 4.80 2kvvA16 THR 55 HG23 -0.37 -0.01 -0.14 -0.04 1.22 0.66 2kvvA16 THR 56 H -0.06 0.11 0.20 -0.55 8.28 7.98 2kvvA16 THR 56 HA 0.12 0.15 0.48 -0.75 4.39 4.38 2kvvA16 THR 56 HB -0.08 -0.11 0.16 -0.04 4.32 4.25 2kvvA16 THR 56 HG23 -0.33 -0.02 -0.32 -0.04 1.22 0.51 2kvvA16 TRP 57 H 0.42 0.64 0.36 -0.55 7.97 8.84 2kvvA16 TRP 57 HA 0.19 0.05 0.56 -0.75 4.62 4.67 2kvvA16 TRP 57 HB2 0.25 0.05 0.07 -0.04 3.23 3.57 2kvvA16 TRP 57 HB3 0.36 -0.05 -0.27 -0.04 3.23 3.24 2kvvA16 TRP 57 HD1 0.04 0.17 0.08 -0.04 7.22 7.47 2kvvA16 TRP 57 HE1 0.03 0.02 -0.11 -0.04 10.20 10.10 2kvvA16 TRP 57 HE3 0.19 0.07 -0.44 -0.04 7.59 7.36 2kvvA16 TRP 57 HZ2 0.04 0.02 -0.04 -0.04 7.44 7.42 2kvvA16 TRP 57 HZ3 0.09 0.02 0.10 -0.04 7.13 7.31 2kvvA16 TRP 57 HH2 0.06 0.01 0.01 -0.04 7.19 7.23 2kvvA16 TYR 58 H 0.48 0.71 0.20 -0.55 8.29 9.12 2kvvA16 TYR 58 HA 0.25 0.10 0.82 -0.75 4.56 4.98 2kvvA16 TYR 58 HB2 0.09 0.04 0.10 -0.04 3.06 3.25 2kvvA16 TYR 58 HB3 -0.06 0.08 0.02 -0.04 2.98 2.98 2kvvA16 TYR 58 HD2 0.04 0.13 -0.03 -0.04 7.15 7.24 2kvvA16 TYR 58 HE2 0.03 -0.06 -0.03 -0.04 6.85 6.75 2kvvA16 ASN 59 H -0.23 0.73 0.11 -0.55 8.53 8.59 2kvvA16 ASN 59 HA -1.06 0.10 0.59 -0.75 4.76 3.64 2kvvA16 ASN 59 HB2 -1.47 0.12 -0.06 -0.04 2.88 1.42 2kvvA16 ASN 59 HB3 -0.56 -0.04 0.22 -0.04 2.79 2.37 2kvvA16 ASN 59 HD21 -0.30 0.14 -0.00 -0.04 7.03 6.83 2kvvA16 ASN 59 HD22 -0.25 -0.01 -0.04 -0.04 7.74 7.40 2kvvA16 TYR 60 H -0.15 0.67 0.40 -0.55 8.29 8.65 2kvvA16 TYR 60 HA -0.15 -0.02 0.32 -0.75 4.56 3.95 2kvvA16 TYR 60 HB2 -0.06 -0.00 0.14 -0.04 3.06 3.10 2kvvA16 TYR 60 HB3 -0.13 0.08 0.29 -0.04 2.98 3.18 2kvvA16 TYR 60 HD2 -0.06 -0.03 -0.02 -0.04 7.15 6.99 2kvvA16 TYR 60 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.71 2kvvA16 PRO 61 HA -0.31 0.08 0.37 -0.51 4.44 4.08 2kvvA16 PRO 61 HB2 -0.19 0.05 0.01 -0.04 2.28 2.11 2kvvA16 PRO 61 HB3 -0.12 0.10 0.11 -0.04 2.02 2.07 2kvvA16 PRO 61 HG2 -0.13 0.06 0.14 -0.04 2.03 2.06 2kvvA16 PRO 61 HG3 -0.01 0.09 0.13 -0.04 2.03 2.19 2kvvA16 PRO 61 HD2 -0.30 0.08 -0.06 -0.04 3.68 3.35 2kvvA16 PRO 61 HD3 0.06 0.12 0.26 -0.04 3.65 4.05 2kvvA16 GLU 62 H -0.37 0.24 -0.41 -0.55 8.60 7.51 2kvvA16 GLU 62 HA -0.29 0.10 0.56 -0.75 4.29 3.90 2kvvA16 GLU 62 HB2 -0.52 0.14 0.12 -0.04 2.09 1.78 2kvvA16 GLU 62 HB3 -0.93 -0.01 0.02 -0.04 1.99 1.02 2kvvA16 GLU 62 HG2 -0.18 0.01 -0.03 -0.04 2.34 2.10 2kvvA16 GLU 62 HG3 -0.23 -0.02 -0.04 -0.04 2.34 2.01 2kvvA16 ILE 63 H -0.45 0.44 0.00 -0.55 8.25 7.70 2kvvA16 ILE 63 HA -0.44 0.07 0.59 -0.75 4.18 3.64 2kvvA16 ILE 63 HB -0.24 0.08 0.13 -0.04 1.89 1.82 2kvvA16 ILE 63 HG12 -1.32 -0.03 -0.01 -0.04 1.49 0.10 2kvvA16 ILE 63 HG13 -0.57 0.26 0.01 -0.04 1.21 0.87 2kvvA16 ILE 63 HG23 0.16 -0.01 -0.08 -0.04 0.93 0.96 2kvvA16 ILE 63 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.60 2kvvA16 ASN 64 H -0.41 0.58 -0.02 -0.55 8.53 8.14 2kvvA16 ASN 64 HA -0.15 0.05 0.57 -0.75 4.76 4.49 2kvvA16 ASN 64 HB2 -0.38 0.11 0.10 -0.04 2.88 2.67 2kvvA16 ASN 64 HB3 -0.21 0.00 0.01 -0.04 2.79 2.55 2kvvA16 ASN 64 HD21 -0.20 0.00 -0.01 -0.04 7.03 6.78 2kvvA16 ASN 64 HD22 -0.17 0.03 -0.04 -0.04 7.74 7.52 2kvvA16 LYS 65 H -0.22 0.32 -0.30 -0.55 8.42 7.67 2kvvA16 LYS 65 HA -0.10 0.02 0.46 -0.75 4.32 3.95 2kvvA16 LYS 65 HB2 -0.13 0.06 0.19 -0.04 1.87 1.94 2kvvA16 LYS 65 HB3 -0.18 0.18 0.26 -0.04 1.79 2.00 2kvvA16 LYS 65 HG2 -0.03 0.01 -0.19 -0.04 1.46 1.21 2kvvA16 LYS 65 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.39 2kvvA16 LYS 65 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 2kvvA16 LYS 65 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.57 2kvvA16 LYS 65 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2kvvA16 LYS 65 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2kvvA16 PHE 66 H -0.03 0.38 -0.33 -0.55 8.34 7.81 2kvvA16 PHE 66 HA -0.04 0.06 0.60 -0.75 4.62 4.50 2kvvA16 PHE 66 HB2 -0.05 0.03 0.12 -0.04 3.15 3.21 2kvvA16 PHE 66 HB3 -0.02 0.14 0.20 -0.04 3.06 3.33 2kvvA16 PHE 66 HD2 0.07 0.03 -0.04 -0.04 7.28 7.30 2kvvA16 PHE 66 HE2 -0.52 -0.00 -0.03 -0.04 7.38 6.79 2kvvA16 PHE 66 HZ -0.28 0.01 -0.02 -0.04 7.32 6.99 2kvvA16 ILE 67 H 0.02 0.55 -0.06 -0.55 8.25 8.21 2kvvA16 ILE 67 HA -0.13 -0.02 0.42 -0.75 4.18 3.69 2kvvA16 ILE 67 HB -0.06 0.17 0.24 -0.04 1.89 2.19 2kvvA16 ILE 67 HG12 0.07 -0.07 0.04 -0.04 1.49 1.49 2kvvA16 ILE 67 HG13 0.06 0.33 0.12 -0.04 1.21 1.67 2kvvA16 ILE 67 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2kvvA16 ILE 67 HD13 0.01 -0.02 0.00 -0.04 0.88 0.82 2kvvA16 ARG 68 H -0.11 0.50 -0.33 -0.55 8.46 7.97 2kvvA16 ARG 68 HA -0.10 0.00 0.37 -0.75 4.34 3.86 2kvvA16 ARG 68 HB2 -0.09 0.23 0.10 -0.04 1.90 2.09 2kvvA16 ARG 68 HB3 -0.09 -0.05 0.04 -0.04 1.80 1.66 2kvvA16 ARG 68 HG2 -0.09 0.26 0.09 -0.04 1.67 1.88 2kvvA16 ARG 68 HG3 -0.07 -0.05 0.04 -0.04 1.67 1.54 2kvvA16 ARG 68 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.06 2kvvA16 ARG 68 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.07 2kvvA16 ASP 69 H -0.23 0.34 -0.37 -0.55 8.40 7.59 2kvvA16 ASP 69 HA -0.17 0.08 0.66 -0.75 4.63 4.44 2kvvA16 ASP 69 HB2 -0.14 -0.02 0.10 -0.04 2.71 2.61 2kvvA16 ASP 69 HB3 -0.37 0.11 0.12 -0.04 2.70 2.51 2kvvA16 SER 70 H -0.40 0.37 -0.09 -0.55 8.46 7.79 2kvvA16 SER 70 HA -0.30 0.01 0.41 -0.75 4.49 3.87 2kvvA16 SER 70 HB2 -0.42 -0.06 0.06 -0.04 3.95 3.49 2kvvA16 SER 70 HB3 -0.19 0.15 0.20 -0.04 3.93 4.05 2kvvA16 LEU 71 H -0.16 0.40 -0.30 -0.55 8.37 7.77 2kvvA16 LEU 71 HA -0.08 0.03 0.44 -0.75 4.35 3.99 2kvvA16 LEU 71 HB2 -0.10 0.14 0.05 -0.04 1.64 1.69 2kvvA16 LEU 71 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 2kvvA16 LEU 71 HG -0.05 -0.04 -0.00 -0.04 1.64 1.51 2kvvA16 LEU 71 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2kvvA16 LEU 71 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 2kvvA16 GLU 72 H -0.20 0.21 -0.56 -0.55 8.60 7.51 2kvvA16 GLU 72 HA -0.32 -0.07 0.39 -0.75 4.29 3.53 2kvvA16 GLU 72 HB2 -0.22 0.26 0.21 -0.04 2.09 2.29 2kvvA16 GLU 72 HB3 -0.27 -0.01 0.01 -0.04 1.99 1.68 2kvvA16 GLU 72 HG2 -0.17 0.15 0.19 -0.04 2.34 2.47 2kvvA16 GLU 72 HG3 -0.15 -0.07 0.09 -0.04 2.34 2.17 2kvvA16 HIS 73 H -0.44 0.11 0.26 -0.55 8.41 7.81 2kvvA16 HIS 73 HA -0.19 0.02 0.46 -0.75 4.63 4.17 2kvvA16 HIS 73 HB2 -0.02 -0.11 -0.10 -0.04 3.26 2.99 2kvvA16 HIS 73 HB3 -0.06 0.06 0.11 -0.04 3.20 3.27 2kvvA16 HIS 73 HD2 -0.10 0.02 -0.18 -0.04 6.97 6.67 2kvvA16 HIS 73 HE1 -0.09 -0.00 0.03 -0.04 7.75 7.64 2kvvA16 HIS 74 H -0.11 0.08 0.13 -0.55 8.41 7.97 2kvvA16 HIS 74 HA -0.06 0.16 0.50 -0.75 4.63 4.47 2kvvA16 HIS 74 HB2 0.13 -0.14 0.19 -0.04 3.26 3.40 2kvvA16 HIS 74 HB3 0.13 0.01 0.04 -0.04 3.20 3.34 2kvvA16 HIS 74 HD2 0.08 -0.05 0.07 -0.04 6.97 7.02 2kvvA16 HIS 74 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2kvvA16 HIS 75 H 0.23 0.12 0.03 -0.55 8.41 8.24 2kvvA16 HIS 75 HA -0.01 0.16 0.57 -0.75 4.63 4.59 2kvvA16 HIS 75 HB2 -0.17 -0.04 0.07 -0.04 3.26 3.07 2kvvA16 HIS 75 HB3 -0.40 0.02 -0.06 -0.04 3.20 2.71 2kvvA16 HIS 75 HD2 0.08 -0.08 -0.23 -0.04 6.97 6.69 2kvvA16 HIS 75 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 2kvvA16 HIS 76 H 0.03 0.22 -0.03 -0.55 8.41 8.09 2kvvA16 HIS 76 HA -0.04 0.05 0.49 -0.75 4.63 4.38 2kvvA16 HIS 76 HB2 -0.23 0.04 0.08 -0.04 3.26 3.11 2kvvA16 HIS 76 HB3 -0.13 0.03 0.19 -0.04 3.20 3.25 2kvvA16 HIS 76 HD2 -0.05 -0.03 0.00 -0.04 6.97 6.85 2kvvA16 HIS 76 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 2kvvA16 HIS 77 H -0.08 0.26 0.27 -0.55 8.41 8.31 2kvvA16 HIS 77 HA -0.16 0.10 0.24 -0.75 4.63 4.06 2kvvA16 HIS 77 HB2 -0.23 -0.01 0.10 -0.04 3.26 3.08 2kvvA16 HIS 77 HB3 -0.33 -0.00 0.14 -0.04 3.20 2.96 2kvvA16 HIS 77 HD2 -0.08 -0.01 -0.02 -0.04 6.97 6.82 2kvvA16 HIS 77 HE1 0.06 -0.05 0.06 -0.04 7.75 7.78 2kvvA16 HIS 78 H -0.57 0.05 -0.58 -0.55 8.41 6.76 2kvvA16 HIS 78 HA -0.09 0.24 0.55 -0.75 4.63 4.57 2kvvA16 HIS 78 HB2 -0.21 -0.03 -0.01 -0.04 3.26 2.97 2kvvA16 HIS 78 HB3 -0.08 0.02 0.04 -0.04 3.20 3.14 2kvvA16 HIS 78 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.93 2kvvA16 HIS 78 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.62